#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013220
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m67
_journal_page_last  m69
_publ_section_title
;
A doubly-bridged isodicyclopentadienyl zirconium complex:
bis{N-(3,5-dimethylphenyl)-N-[(\h^5^-isodicyclopentadien-
2-yl)dimethylsilyl]amido-\kN}zirconium(II) diethyl ether solvate
;
loop_
_publ_author_name
  'Gallucci, Judith C.'
  "Gentil, S\'ebastien"
  'Pirio, Nadine'
  'Meunier, Philippe'
  'Gallou, Fabrice'
  'Paquette, Leo A.'
_chemical_name_common
;
ansa-[isodicyclopentadienyl(dimethylsilane)(3,5-dimethylphenylamido)]~2~
zirconium
;
_chemical_formula_moiety  'C40 H50 N2 Si2 Zr , C4 H10 O'
_chemical_formula_sum            'C44 H60 N2 O Si2 Zr'
_[local]_cod_chemical_formula_sum_orig 'C44 H60 N2 O1 Si2 Zr1'
_chemical_formula_iupac  '[Zr (C20 H25 N Si)2] , C4 H10 O'
_chemical_formula_weight  780.34
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.7036(2)
_cell_length_b  11.6479(2)
_cell_length_c  17.4618(3)
_cell_angle_alpha  70.8480(10)
_cell_angle_beta  78.0690(10)
_cell_angle_gamma  84.1940(10)
_cell_volume  2010.81(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.289
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zr 0.39150(2) 0.04658(2) 0.256091(13) 0.01798(7) Uani d . 1 . Zr
  Si1 0.60202(5) -0.04139(6) 0.13603(4) 0.02049(14) Uani d . 1 . Si
  Si2 0.32191(6) 0.21426(6) 0.36521(4) 0.02163(14) Uani d . 1 . Si
  O 0.8742(2) 0.6112(2) 0.21117(11) 0.0403(4) Uani d . 1 . O
  N1 0.4006(2) 0.2236(2) 0.26655(11) 0.0212(4) Uani d . 1 . N
  N2 0.5841(2) -0.0194(2) 0.23123(11) 0.0204(4) Uani d . 1 . N
  C1 0.3787(2) -0.1409(2) 0.39085(13) 0.0224(5) Uani d . 1 . C
  C2 0.4030(2) -0.0373(2) 0.40897(13) 0.0228(5) Uani d . 1 . C
  H2 0.4777 -0.0254 0.42642 0.027 Uiso calc R 1 . H
  C3 0.2965(2) 0.0477(2) 0.39682(13) 0.0216(5) Uani d . 1 . C
  C4 0.2052(2) -0.0089(2) 0.37240(13) 0.0227(5) Uani d . 1 . C
  H4 0.1235 0.0245 0.36163 0.027 Uiso calc R 1 . H
  C5 0.2579(2) -0.1233(2) 0.36712(13) 0.0234(5) Uani d . 1 . C
  C6 0.2240(2) -0.2443(2) 0.36336(15) 0.0287(5) Uani d . 1 . C
  H6 0.1588 -0.2417 0.32920 0.034 Uiso calc R 1 . H
  C7 0.1964(2) -0.3274(2) 0.4548(2) 0.0341(6) Uani d . 1 . C
  H7A 0.1342 -0.2873 0.4892 0.041 Uiso calc R 1 . H
  H7B 0.1627 -0.4059 0.4592 0.041 Uiso calc R 1 . H
  C8 0.3288(2) -0.3465(2) 0.48108(15) 0.0324(6) Uani d . 1 . C
  H8A 0.3555 -0.4337 0.49763 0.039 Uiso calc R 1 . H
  H8B 0.3270 -0.3151 0.52755 0.039 Uiso calc R 1 . H
  C9 0.4197(2) -0.2726(2) 0.40241(14) 0.0274(5) Uani d . 1 . C
  H9 0.5131 -0.2931 0.40017 0.033 Uiso calc R 1 . H
  C10 0.3599(2) -0.2951(2) 0.33567(15) 0.0321(6) Uani d . 1 . C
  H10A 0.3608 -0.3824 0.34078 0.038 Uiso calc R 1 . H
  H10B 0.3999 -0.2477 0.27906 0.038 Uiso calc R 1 . H
  C11 0.2254(2) 0.0547(2) 0.16633(13) 0.0210(5) Uani d . 1 . C
  C12 0.3199(2) -0.0363(2) 0.15759(13) 0.0216(5) Uani d . 1 . C
  H12 0.3070 -0.1212 0.17473 0.026 Uiso calc R 1 . H
  C13 0.4393(2) 0.0221(2) 0.11817(13) 0.0212(5) Uani d . 1 . C
  C14 0.4125(2) 0.1500(2) 0.10134(13) 0.0206(5) Uani d . 1 . C
  H14 0.4728 0.2118 0.07452 0.025 Uiso calc R 1 . H
  C15 0.2826(2) 0.1689(2) 0.13095(13) 0.0202(5) Uani d . 1 . C
  C16 0.1762(2) 0.2654(2) 0.12446(13) 0.0239(5) Uani d . 1 . C
  H16 0.1998 0.3487 0.11980 0.029 Uiso calc R 1 . H
  C17 0.1116(2) 0.2553(2) 0.05503(15) 0.0291(5) Uani d . 1 . C
  H17A 0.1758 0.2568 0.00496 0.035 Uiso calc R 1 . H
  H17B 0.0474 0.3223 0.04046 0.035 Uiso calc R 1 . H
  C18 0.0472(2) 0.1302(2) 0.09400(15) 0.0306(6) Uani d . 1 . C
  H18A 0.0811 0.0750 0.06126 0.037 Uiso calc R 1 . H
  H18B -0.0466 0.1402 0.09763 0.037 Uiso calc R 1 . H
  C19 0.0824(2) 0.0802(2) 0.18159(14) 0.0252(5) Uani d . 1 . C
  H19 0.0293 0.0136 0.22306 0.030 Uiso calc R 1 . H
  C20 0.0770(2) 0.2014(2) 0.20089(14) 0.0275(5) Uani d . 1 . C
  H20A -0.0085 0.2428 0.20083 0.033 Uiso calc R 1 . H
  H20B 0.1052 0.1912 0.25336 0.033 Uiso calc R 1 . H
  C21 0.1678(2) 0.3047(2) 0.37536(15) 0.0308(6) Uani d . 1 . C
  H21A 0.1858 0.3908 0.3611 0.046 Uiso calc R 1 . H
  H21B 0.1213 0.2756 0.4323 0.046 Uiso calc R 1 . H
  H21C 0.1158 0.2949 0.3380 0.046 Uiso calc R 1 . H
  C22 0.4251(2) 0.2503(2) 0.42732(15) 0.0327(6) Uani d . 1 . C
  H22A 0.3795 0.2341 0.4844 0.049 Uiso calc R 1 . H
  H22B 0.4465 0.3362 0.4039 0.049 Uiso calc R 1 . H
  H22C 0.5038 0.1994 0.4264 0.049 Uiso calc R 1 . H
  C23 0.6299(2) -0.1999(2) 0.13303(15) 0.0286(5) Uani d . 1 . C
  H23A 0.6295 -0.2011 0.0772 0.043 Uiso calc R 1 . H
  H23B 0.5621 -0.2508 0.1721 0.043 Uiso calc R 1 . H
  H23C 0.7128 -0.2315 0.1482 0.043 Uiso calc R 1 . H
  C24 0.7281(2) 0.0518(2) 0.05696(14) 0.0295(5) Uani d . 1 . C
  H24A 0.7217 0.0492 0.0024 0.044 Uiso calc R 1 . H
  H24B 0.8123 0.0194 0.0693 0.044 Uiso calc R 1 . H
  H24C 0.7167 0.1362 0.0575 0.044 Uiso calc R 1 . H
  C25 0.6768(2) -0.0481(2) 0.28281(13) 0.0204(5) Uani d . 1 . C
  C26 0.7339(2) -0.1643(2) 0.30747(13) 0.0222(5) Uani d . 1 . C
  H26 0.7133 -0.2248 0.28703 0.027 Uiso calc R 1 . H
  C27 0.8202(2) -0.1937(2) 0.36114(13) 0.0234(5) Uani d . 1 . C
  C28 0.8531(2) -0.1037(2) 0.38912(13) 0.0239(5) Uani d . 1 . C
  H28 0.9130 -0.1227 0.42515 0.029 Uiso calc R 1 . H
  C29 0.7995(2) 0.0137(2) 0.36504(13) 0.0216(5) Uani d . 1 . C
  C30 0.7113(2) 0.0394(2) 0.31281(13) 0.0212(5) Uani d . 1 . C
  H30 0.6733 0.1189 0.29699 0.025 Uiso calc R 1 . H
  C31 0.8726(2) -0.3230(2) 0.3913(2) 0.0339(6) Uani d . 1 . C
  H31A 0.9376 -0.3263 0.4241 0.051 Uiso calc R 1 . H
  H31B 0.9110 -0.3502 0.3438 0.051 Uiso calc R 1 . H
  H31C 0.8031 -0.3762 0.4253 0.051 Uiso calc R 1 . H
  C32 0.8339(2) 0.1110(2) 0.39588(14) 0.0279(5) Uani d . 1 . C
  H32A 0.7585 0.1347 0.4307 0.042 Uiso calc R 1 . H
  H32B 0.8637 0.1820 0.34880 0.042 Uiso calc R 1 . H
  H32C 0.9018 0.0795 0.4281 0.042 Uiso calc R 1 . H
  C33 0.4538(2) 0.3289(2) 0.20567(13) 0.0202(5) Uani d . 1 . C
  C34 0.5777(2) 0.3239(2) 0.16038(13) 0.0210(5) Uani d . 1 . C
  H34 0.6256 0.2490 0.17154 0.025 Uiso calc R 1 . H
  C35 0.6323(2) 0.4257(2) 0.09968(13) 0.0231(5) Uani d . 1 . C
  C36 0.5613(2) 0.5351(2) 0.08268(14) 0.0242(5) Uani d . 1 . C
  H36 0.5974 0.6048 0.04060 0.029 Uiso calc R 1 . H
  C37 0.4388(2) 0.5437(2) 0.12632(14) 0.0242(5) Uani d . 1 . C
  C38 0.3867(2) 0.4408(2) 0.18761(14) 0.0240(5) Uani d . 1 . C
  H38 0.3032 0.4470 0.21803 0.029 Uiso calc R 1 . H
  C39 0.7680(2) 0.4189(2) 0.0547(2) 0.0354(6) Uani d . 1 . C
  H39A 0.8234 0.4612 0.0741 0.053 Uiso calc R 1 . H
  H39B 0.7715 0.4576 -0.0047 0.053 Uiso calc R 1 . H
  H39C 0.7972 0.3336 0.0655 0.053 Uiso calc R 1 . H
  C40 0.3608(2) 0.6615(2) 0.1076(2) 0.0331(6) Uani d . 1 . C
  H40A 0.3143 0.6729 0.1594 0.050 Uiso calc R 1 . H
  H40B 0.2997 0.6588 0.0735 0.050 Uiso calc R 1 . H
  H40C 0.4176 0.7292 0.0779 0.050 Uiso calc R 1 . H
  C41 0.8483(3) 0.4862(3) 0.2493(2) 0.0562(8) Uani d . 1 . C
  H41A 0.8967 0.4510 0.2948 0.067 Uiso calc R 1 . H
  H41B 0.8756 0.4420 0.2086 0.067 Uiso calc R 1 . H
  C42 0.7091(3) 0.4729(3) 0.2823(2) 0.0526(8) Uani d . 1 . C
  H42A 0.6911 0.3866 0.3092 0.079 Uiso calc R 1 . H
  H42B 0.6617 0.5064 0.2369 0.079 Uiso calc R 1 . H
  H42C 0.6825 0.5170 0.3224 0.079 Uiso calc R 1 . H
  C43 1.0030(3) 0.6371(3) 0.1759(2) 0.0565(8) Uani d . 1 . C
  H43A 1.0321 0.5997 0.1316 0.068 Uiso calc R 1 . H
  H43B 1.0570 0.6028 0.2184 0.068 Uiso calc R 1 . H
  C44 1.0153(3) 0.7716(3) 0.1413(2) 0.0583(9) Uani d . 1 . C
  H44A 1.1055 0.7905 0.1195 0.087 Uiso calc R 1 . H
  H44B 0.9826 0.8085 0.1850 0.087 Uiso calc R 1 . H
  H44C 0.9661 0.8044 0.0969 0.087 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Zr 0.01738(11) 0.01934(12) 0.01615(11) -0.00010(8) -0.00245(8) -0.00473(8)
  Si1 0.0174(3) 0.0255(3) 0.0198(3) 0.0025(2) -0.0041(2) -0.0093(3)
  Si2 0.0228(3) 0.0229(3) 0.0184(3) -0.0004(3) -0.0013(2) -0.0071(3)
  O 0.0403(10) 0.0329(11) 0.0435(11) 0.0075(8) -0.0060(9) -0.0102(9)
  N1 0.0222(9) 0.0196(10) 0.0192(9) 0.0002(8) -0.0011(8) -0.0048(8)
  N2 0.0195(9) 0.0227(10) 0.0195(9) 0.0016(7) -0.0052(8) -0.0072(8)
  C1 0.0241(11) 0.0231(12) 0.0165(11) -0.0040(9) -0.0026(9) -0.0013(9)
  C2 0.0221(11) 0.0281(13) 0.0151(11) -0.0034(9) -0.0030(9) -0.0022(9)
  C3 0.0233(11) 0.0236(12) 0.0142(11) -0.0014(9) 0.0006(9) -0.0035(9)
  C4 0.0194(11) 0.0254(13) 0.0180(11) -0.0018(9) -0.0004(9) -0.0015(9)
  C5 0.0231(11) 0.0236(13) 0.0202(11) -0.0052(9) -0.0026(9) -0.0022(10)
  C6 0.0310(13) 0.0243(13) 0.0301(13) -0.0045(10) -0.0096(11) -0.0044(11)
  C7 0.0367(14) 0.0267(14) 0.0343(14) -0.0092(11) -0.0056(11) -0.0015(11)
  C8 0.0384(14) 0.0245(13) 0.0290(13) -0.0047(11) -0.0062(11) -0.0004(11)
  C9 0.0284(12) 0.0227(13) 0.0283(13) -0.0007(10) -0.0065(10) -0.0036(10)
  C10 0.0420(14) 0.0255(14) 0.0272(13) -0.0028(11) -0.0052(11) -0.0066(11)
  C11 0.0201(11) 0.0258(13) 0.0181(11) -0.0002(9) -0.0049(9) -0.0075(10)
  C12 0.0228(11) 0.0239(12) 0.0212(11) -0.0014(9) -0.0065(9) -0.0095(10)
  C13 0.0216(11) 0.0269(13) 0.0165(11) 0.0032(9) -0.0054(9) -0.0088(9)
  C14 0.0200(11) 0.0261(13) 0.0144(10) -0.0021(9) -0.0024(9) -0.0048(9)
  C15 0.0208(11) 0.0217(12) 0.0171(11) 0.0018(9) -0.0058(9) -0.0040(9)
  C16 0.0231(11) 0.0224(12) 0.0244(12) 0.0028(9) -0.0050(9) -0.0055(10)
  C17 0.0223(12) 0.0374(15) 0.0269(13) 0.0062(10) -0.0086(10) -0.0087(11)
  C18 0.0223(12) 0.039(2) 0.0343(14) 0.0049(10) -0.0113(11) -0.0141(12)
  C19 0.0189(11) 0.0287(13) 0.0261(12) -0.0016(9) -0.0013(9) -0.0077(10)
  C20 0.0228(12) 0.0332(14) 0.0254(12) 0.0058(10) -0.0037(10) -0.0101(11)
  C21 0.0320(13) 0.0331(15) 0.0248(13) 0.0032(11) 0.0019(10) -0.0114(11)
  C22 0.0376(14) 0.0339(15) 0.0284(13) -0.0049(11) -0.0056(11) -0.0114(11)
  C23 0.0256(12) 0.0317(14) 0.0324(13) 0.0047(10) -0.0063(10) -0.0165(11)
  C24 0.0243(12) 0.0365(15) 0.0268(13) 0.0009(10) -0.0032(10) -0.0105(11)
  C25 0.0163(10) 0.0271(13) 0.0156(11) -0.0022(9) 0.0007(8) -0.0057(9)
  C26 0.0211(11) 0.0249(13) 0.0220(11) -0.0005(9) -0.0057(9) -0.0084(10)
  C27 0.0187(11) 0.0259(13) 0.0224(12) 0.0004(9) -0.0029(9) -0.0042(10)
  C28 0.0193(11) 0.0321(14) 0.0187(11) -0.0028(10) -0.0049(9) -0.0048(10)
  C29 0.0185(11) 0.0278(13) 0.0175(11) -0.0042(9) 0.0009(9) -0.0072(10)
  C30 0.0201(11) 0.0226(12) 0.0199(11) 0.0017(9) -0.0032(9) -0.0064(10)
  C31 0.0314(13) 0.0317(15) 0.0388(15) 0.0044(11) -0.0172(12) -0.0065(12)
  C32 0.0269(12) 0.0347(14) 0.0234(12) -0.0061(10) -0.0026(10) -0.0108(11)
  C33 0.0241(11) 0.0197(12) 0.0175(11) -0.0029(9) -0.0042(9) -0.0060(9)
  C34 0.0239(11) 0.0173(12) 0.0217(11) 0.0010(9) -0.0049(9) -0.0061(9)
  C35 0.0250(11) 0.0241(13) 0.0211(12) -0.0039(10) -0.0018(9) -0.0090(10)
  C36 0.0301(12) 0.0184(12) 0.0221(12) -0.0065(10) -0.0052(10) -0.0017(9)
  C37 0.0272(12) 0.0199(12) 0.0287(13) -0.0012(9) -0.0104(10) -0.0086(10)
  C38 0.0218(11) 0.0251(13) 0.0256(12) -0.0003(9) -0.0040(10) -0.0088(10)
  C39 0.0320(13) 0.0284(14) 0.040(2) -0.0052(11) 0.0026(12) -0.0071(12)
  C40 0.0303(13) 0.0220(13) 0.043(2) 0.0017(10) -0.0096(12) -0.0047(11)
  C41 0.073(2) 0.035(2) 0.065(2) 0.010(2) -0.022(2) -0.018(2)
  C42 0.076(2) 0.039(2) 0.044(2) -0.018(2) -0.020(2) -0.0046(14)
  C43 0.039(2) 0.062(2) 0.062(2) 0.0126(15) -0.0011(15) -0.018(2)
  C44 0.033(2) 0.063(2) 0.061(2) 0.0000(15) 0.0011(15) -0.003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zr N2 . 2.135(2) yes
  Zr N1 . 2.143(2) yes
  Zr C13 . 2.461(2) yes
  Zr C3 . 2.461(2) yes
  Zr C4 . 2.499(2) yes
  Zr C12 . 2.502(2) yes
  Zr C14 . 2.544(2) yes
  Zr C2 . 2.549(2) yes
  Zr C5 . 2.575(2) yes
  Zr C11 . 2.579(2) yes
  Zr C15 . 2.615(2) yes
  Zr C1 . 2.623(2) yes
  Si1 N2 . 1.733(2) yes
  Si1 C23 . 1.856(2) ?
  Si1 C24 . 1.857(2) ?
  Si1 C13 . 1.869(2) yes
  Si2 N1 . 1.728(2) yes
  Si2 C22 . 1.860(2) ?
  Si2 C3 . 1.867(2) yes
  Si2 C21 . 1.874(2) ?
  O C43 . 1.408(3) ?
  O C41 . 1.416(3) ?
  N1 C33 . 1.412(3) yes
  N2 C25 . 1.418(3) yes
  C1 C2 . 1.404(3) yes
  C1 C5 . 1.414(3) yes
  C1 C9 . 1.512(3) yes
  C2 C3 . 1.435(3) yes
  C2 H2 . 0.95 ?
  C3 C4 . 1.435(3) yes
  C4 C5 . 1.417(3) yes
  C4 H4 . 0.95 ?
  C5 C6 . 1.515(3) yes
  C6 C7 . 1.556(3) yes
  C6 C10 . 1.557(3) yes
  C6 H6 . 1.00 ?
  C7 C8 . 1.551(3) yes
  C7 H7A . 0.99 ?
  C7 H7B . 0.99 ?
  C8 C9 . 1.554(3) yes
  C8 H8A . 0.99 ?
  C8 H8B . 0.99 ?
  C9 C10 . 1.542(3) yes
  C9 H9 . 1.00 ?
  C10 H10A . 0.99 ?
  C10 H10B . 0.99 ?
  C11 C12 . 1.413(3) yes
  C11 C15 . 1.413(3) yes
  C11 C19 . 1.514(3) yes
  C12 C13 . 1.440(3) yes
  C12 H12 . 0.95 ?
  C13 C14 . 1.431(3) yes
  C14 C15 . 1.401(3) yes
  C14 H14 . 0.95 ?
  C15 C16 . 1.511(3) yes
  C16 C20 . 1.545(3) yes
  C16 C17 . 1.555(3) yes
  C16 H16 . 1.00 ?
  C17 C18 . 1.556(3) yes
  C17 H17A . 0.99 ?
  C17 H17B . 0.99 ?
  C18 C19 . 1.559(3) yes
  C18 H18A . 0.99 ?
  C18 H18B . 0.99 ?
  C19 C20 . 1.549(3) yes
  C19 H19 . 1.00 ?
  C20 H20A . 0.99 ?
  C20 H20B . 0.99 ?
  C21 H21A . 0.98 ?
  C21 H21B . 0.98 ?
  C21 H21C . 0.98 ?
  C22 H22A . 0.98 ?
  C22 H22B . 0.98 ?
  C22 H22C . 0.98 ?
  C23 H23A . 0.98 ?
  C23 H23B . 0.98 ?
  C23 H23C . 0.98 ?
  C24 H24A . 0.98 ?
  C24 H24B . 0.98 ?
  C24 H24C . 0.98 ?
  C25 C26 . 1.396(3) ?
  C25 C30 . 1.399(3) ?
  C26 C27 . 1.390(3) ?
  C26 H26 . 0.95 ?
  C27 C28 . 1.394(3) ?
  C27 C31 . 1.514(3) ?
  C28 C29 . 1.393(3) ?
  C28 H28 . 0.95 ?
  C29 C30 . 1.390(3) ?
  C29 C32 . 1.509(3) ?
  C30 H30 . 0.95 ?
  C31 H31A . 0.98 ?
  C31 H31B . 0.98 ?
  C31 H31C . 0.98 ?
  C32 H32A . 0.98 ?
  C32 H32B . 0.98 ?
  C32 H32C . 0.98 ?
  C33 C38 . 1.396(3) ?
  C33 C34 . 1.403(3) ?
  C34 C35 . 1.389(3) ?
  C34 H34 . 0.95 ?
  C35 C36 . 1.392(3) ?
  C35 C39 . 1.510(3) ?
  C36 C37 . 1.386(3) ?
  C36 H36 . 0.95 ?
  C37 C38 . 1.392(3) ?
  C37 C40 . 1.507(3) ?
  C38 H38 . 0.95 ?
  C39 H39A . 0.98 ?
  C39 H39B . 0.98 ?
  C39 H39C . 0.98 ?
  C40 H40A . 0.98 ?
  C40 H40B . 0.98 ?
  C40 H40C . 0.98 ?
  C41 C42 . 1.487(4) ?
  C41 H41A . 0.99 ?
  C41 H41B . 0.99 ?
  C42 H42A . 0.98 ?
  C42 H42B . 0.98 ?
  C42 H42C . 0.98 ?
  C43 C44 . 1.492(4) ?
  C43 H43A . 0.99 ?
  C43 H43B . 0.99 ?
  C44 H44A . 0.98 ?
  C44 H44B . 0.98 ?
  C44 H44C . 0.98 ?
_cod_database_code 2013220